CID 3067254

4-(3,4-dichlorophenyl)-4-oxo-2-hydroxybutanoic acid

Structural Information

Molecular Formula
C10H8Cl2O4
SMILES
C1=CC(=C(C=C1C(=O)CC(C(=O)O)O)Cl)Cl
InChI
InChI=1S/C10H8Cl2O4/c11-6-2-1-5(3-7(6)12)8(13)4-9(14)10(15)16/h1-3,9,14H,4H2,(H,15,16)
InChIKey
OFKDXERWJCPSAE-UHFFFAOYSA-N
Compound name
4-(3,4-dichlorophenyl)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

261.97995 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.98723 146.4
[M+Na]+ 284.96917 155.2
[M-H]- 260.97267 147.5
[M+NH4]+ 280.01377 163.2
[M+K]+ 300.94311 150.4
[M+H-H2O]+ 244.97721 143.5
[M+HCOO]- 306.97815 156.7
[M+CH3COO]- 320.99380 189.2
[M+Na-2H]- 282.95462 147.5
[M]+ 261.97940 149.6
[M]- 261.98050 149.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe